GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Product Properties

• ALogP: 1.3

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)CNCC(CCl)O
• IUPAC Name: 1-(benzylamino)-3-chloropropan-2-ol
• InChIKey: XNPBVLLNKJHQAO-UHFFFAOYSA-N
• INCHI: 1S/C10H14ClNO/c11-6-10(13)8-12-7-9-4-2-1-3-5-9/h1-5,10,12-13H,6-8H2
• Isomeric SMILES: C1=CC=C(C=C1)CNCC(CCl)O
• PubChem CID: 173441
• Molecular Weight: 199.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Benzylamines Aralkylamines Secondary alcohols Chlorohydrins 1,2-aminoalcohols Dialkylamines Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylmethylamine - Benzylamine - Aralkylamine - Secondary alcohol - Halohydrin - Chlorohydrin - 1,2-aminoalcohol - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl chloride - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 199.680 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 199.076 Da
• Monoisotopic Mass: 199.076 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1